REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1bbp_1_D DATA FIRST_RESID 2 DATA SEQUENCE NVYHDGAcPE VKPVDNFDWS NYHGKWWEVA KYPNSVEKYG KcGWAEYTPE DATA SEQUENCE GKSVKVSNYH VIHGKEYFIE GTAYPVGDSX XXKIGKIYHK LTYGGVTKEN DATA SEQUENCE VFNVLSTDNK NYIIGYYcKY DEDKKGHQDF VWVLSRSKVL TGEAKTAVEN DATA SEQUENCE YLIGSPVVXD SQKLVYSDFS EAAcKVN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 174.988 175.510 -0.870 0.000 1.280 2 N CA 0.000 52.658 53.050 -0.654 0.000 0.885 2 N CB 0.000 38.047 38.487 -0.734 0.000 1.341 3 V N 2.619 121.995 119.914 -0.897 0.000 2.350 3 V HA 0.433 4.553 4.120 -0.000 0.000 0.285 3 V C -1.191 174.449 176.094 -0.756 0.000 1.014 3 V CA -0.365 61.483 62.300 -0.753 0.000 0.831 3 V CB -0.044 31.415 31.823 -0.607 0.000 1.000 3 V HN 0.530 nan 8.190 nan 0.000 0.433 4 Y N 3.287 123.276 120.300 -0.520 0.000 2.409 4 Y HA 0.736 5.285 4.550 -0.000 0.000 0.339 4 Y C 0.237 175.666 175.900 -0.785 0.000 1.033 4 Y CA -0.863 56.947 58.100 -0.485 0.000 1.094 4 Y CB 1.738 39.998 38.460 -0.332 0.000 1.210 4 Y HN 0.678 nan 8.280 nan 0.000 0.456 5 H N -0.772 118.155 119.070 -0.239 0.000 2.980 5 H HA 0.291 4.846 4.556 -0.000 0.000 0.367 5 H C -1.347 173.804 175.328 -0.294 0.000 1.206 5 H CA -1.151 54.720 56.048 -0.295 0.000 1.126 5 H CB 1.711 31.257 29.762 -0.360 0.000 1.838 5 H HN 0.535 nan 8.280 nan 0.000 0.552 6 D N 0.249 120.676 120.400 0.045 0.000 2.339 6 D HA 0.451 5.090 4.640 -0.000 0.000 0.245 6 D C 0.670 177.092 176.300 0.203 0.000 1.115 6 D CA 1.494 55.538 54.000 0.073 0.000 0.917 6 D CB 0.626 41.469 40.800 0.073 0.000 1.192 6 D HN 0.890 nan 8.370 nan 0.000 0.428 7 G N 0.284 109.243 108.800 0.265 0.000 2.592 7 G HA2 0.399 4.359 3.960 -0.000 0.000 0.684 7 G HA3 0.399 4.359 3.960 -0.000 0.000 0.684 7 G C -0.247 174.975 174.900 0.537 0.000 1.291 7 G CA -0.237 45.063 45.100 0.333 0.000 0.891 7 G HN 0.810 nan 8.290 nan 0.000 0.544 8 A N -0.897 122.095 122.820 0.288 0.000 2.366 8 A HA 0.548 4.868 4.320 -0.000 0.000 0.250 8 A C 1.243 178.745 177.584 -0.138 0.000 1.099 8 A CA 0.727 52.791 52.037 0.046 0.000 0.794 8 A CB -0.007 18.899 19.000 -0.156 0.000 1.056 8 A HN 1.957 nan 8.150 nan 0.000 0.499 9 c N 1.954 120.379 118.600 -0.292 0.000 2.662 9 c HA 0.382 4.952 4.570 -0.000 0.000 0.420 9 c C -1.520 172.415 174.090 -0.259 0.000 1.314 9 c CA -0.528 55.546 56.329 -0.425 0.000 1.963 9 c CB -0.637 41.754 42.510 -0.197 0.000 2.686 9 c HN 0.693 nan 8.230 nan 0.000 0.609 10 P HA 0.125 nan 4.420 nan 0.000 0.272 10 P C -0.585 176.667 177.300 -0.080 0.000 1.223 10 P CA 0.045 63.069 63.100 -0.126 0.000 0.784 10 P CB 0.465 32.087 31.700 -0.130 0.000 0.923 11 E N 0.911 121.068 120.200 -0.072 0.000 2.290 11 E HA 0.299 4.649 4.350 -0.000 0.000 0.277 11 E C -1.021 175.541 176.600 -0.063 0.000 1.035 11 E CA -0.502 55.865 56.400 -0.055 0.000 0.873 11 E CB 0.625 30.297 29.700 -0.048 0.000 1.029 11 E HN 0.101 nan 8.360 nan 0.000 0.419 12 V N 4.975 124.859 119.914 -0.051 0.000 2.769 12 V HA 0.303 4.423 4.120 -0.000 0.000 0.312 12 V C -0.839 175.226 176.094 -0.048 0.000 1.061 12 V CA -0.780 61.480 62.300 -0.067 0.000 0.931 12 V CB 2.067 33.856 31.823 -0.057 0.000 1.010 12 V HN 0.674 nan 8.190 nan 0.000 0.433 13 K N 4.720 125.094 120.400 -0.044 0.000 2.389 13 K HA 0.599 4.918 4.320 -0.000 0.000 0.261 13 K C -2.893 173.679 176.600 -0.046 0.000 1.014 13 K CA -1.614 54.652 56.287 -0.034 0.000 0.920 13 K CB 1.313 33.803 32.500 -0.015 0.000 1.149 13 K HN 0.313 nan 8.250 nan 0.000 0.444 14 P HA -0.014 nan 4.420 nan 0.000 0.274 14 P C 0.152 177.411 177.300 -0.068 0.000 1.237 14 P CA -0.735 62.306 63.100 -0.100 0.000 0.793 14 P CB 0.706 32.327 31.700 -0.131 0.000 0.977 15 V N -0.867 119.004 119.914 -0.072 0.000 2.763 15 V HA 0.131 4.251 4.120 -0.000 0.000 0.306 15 V C 0.762 176.861 176.094 0.009 0.000 1.059 15 V CA 0.170 62.462 62.300 -0.015 0.000 1.138 15 V CB 0.011 31.844 31.823 0.017 0.000 0.940 15 V HN 0.675 nan 8.190 nan 0.000 0.489 16 D N 2.329 122.744 120.400 0.026 0.000 2.424 16 D HA 0.012 4.652 4.640 -0.000 0.000 0.220 16 D C 0.496 176.828 176.300 0.053 0.000 1.150 16 D CA 0.208 54.226 54.000 0.030 0.000 0.831 16 D CB -0.366 40.442 40.800 0.014 0.000 0.981 16 D HN 0.785 nan 8.370 nan 0.000 0.500 17 N N 0.252 118.998 118.700 0.077 0.000 2.365 17 N HA 0.051 4.790 4.740 -0.000 0.000 0.257 17 N C -0.644 174.926 175.510 0.099 0.000 1.287 17 N CA -0.741 52.351 53.050 0.071 0.000 0.882 17 N CB -0.985 37.528 38.487 0.043 0.000 1.250 17 N HN 0.034 nan 8.380 nan 0.000 0.507 18 F N 1.866 121.810 119.950 -0.011 0.000 2.578 18 F HA 0.067 4.594 4.527 -0.000 0.000 0.381 18 F C 0.361 176.187 175.800 0.043 0.000 1.069 18 F CA -0.203 57.793 58.000 -0.007 0.000 1.231 18 F CB 0.638 39.627 39.000 -0.018 0.000 1.086 18 F HN -0.010 nan 8.300 nan 0.000 0.564 19 D N 7.535 127.510 120.400 -0.708 0.000 2.456 19 D HA -0.024 4.616 4.640 -0.000 0.000 0.219 19 D C 0.754 176.709 176.300 -0.576 0.000 1.126 19 D CA -0.239 53.497 54.000 -0.440 0.000 0.890 19 D CB 0.063 40.704 40.800 -0.264 0.000 1.025 19 D HN 0.701 nan 8.370 nan 0.000 0.511 20 W N 3.248 124.341 121.300 -0.345 0.000 2.364 20 W HA -0.213 4.447 4.660 -0.000 0.000 0.281 20 W C 1.028 177.551 176.519 0.005 0.000 1.219 20 W CA 1.007 58.311 57.345 -0.069 0.000 1.220 20 W CB 0.036 29.544 29.460 0.079 0.000 1.127 20 W HN 0.337 nan 8.180 nan 0.000 0.556 21 S N 0.246 115.944 115.700 -0.004 0.000 2.399 21 S HA -0.251 4.218 4.470 -0.000 0.000 0.231 21 S C 1.332 175.839 174.600 -0.155 0.000 1.022 21 S CA 1.730 59.877 58.200 -0.089 0.000 0.983 21 S CB -0.472 62.684 63.200 -0.073 0.000 0.803 21 S HN 0.333 nan 8.310 nan 0.000 0.480 22 N N 0.155 118.840 118.700 -0.025 0.000 2.373 22 N HA 0.019 4.759 4.740 -0.000 0.000 0.181 22 N C 0.137 175.948 175.510 0.501 0.000 1.082 22 N CA -0.051 53.145 53.050 0.243 0.000 0.885 22 N CB -0.115 38.433 38.487 0.101 0.000 0.977 22 N HN 0.471 nan 8.380 nan 0.000 0.462 23 Y N 2.738 123.049 120.300 0.020 0.000 2.724 23 Y HA 0.076 4.625 4.550 -0.000 0.000 0.354 23 Y C -0.517 175.460 175.900 0.127 0.000 1.270 23 Y CA -0.479 57.600 58.100 -0.035 0.000 1.902 23 Y CB -0.699 37.404 38.460 -0.594 0.000 1.981 23 Y HN 0.230 nan 8.280 nan 0.000 0.428 24 H N 1.410 120.605 119.070 0.208 0.000 3.079 24 H HA 0.593 5.149 4.556 -0.000 0.000 0.356 24 H C 0.027 175.421 175.328 0.110 0.000 1.221 24 H CA -0.709 55.403 56.048 0.107 0.000 1.185 24 H CB 0.987 30.759 29.762 0.017 0.000 1.882 24 H HN 0.585 nan 8.280 nan 0.000 0.543 25 G N 1.435 110.178 108.800 -0.094 0.000 2.660 25 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.215 25 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.215 25 G C -0.980 173.751 174.900 -0.283 0.000 1.345 25 G CA -0.260 44.664 45.100 -0.293 0.000 0.877 25 G HN 0.897 nan 8.290 nan 0.000 0.549 26 K N -0.426 119.706 120.400 -0.447 0.000 2.211 26 K HA 0.562 4.882 4.320 -0.000 0.000 0.275 26 K C -1.192 175.045 176.600 -0.605 0.000 1.024 26 K CA -0.724 55.293 56.287 -0.450 0.000 0.887 26 K CB 0.649 32.829 32.500 -0.535 0.000 1.084 26 K HN 0.461 nan 8.250 nan 0.000 0.463 27 W N 4.660 125.763 121.300 -0.329 0.000 2.538 27 W HA 0.346 5.006 4.660 -0.000 0.000 0.322 27 W C -1.056 175.381 176.519 -0.138 0.000 1.028 27 W CA -0.529 56.720 57.345 -0.160 0.000 1.228 27 W CB 0.664 30.139 29.460 0.025 0.000 1.356 27 W HN 0.522 nan 8.180 nan 0.000 0.452 28 W N 2.437 123.933 121.300 0.327 0.000 2.170 28 W HA 0.260 4.919 4.660 -0.000 0.000 0.336 28 W C 0.787 177.595 176.519 0.482 0.000 1.283 28 W CA -0.567 57.002 57.345 0.374 0.000 1.224 28 W CB 0.601 30.104 29.460 0.071 0.000 1.132 28 W HN 0.350 nan 8.180 nan 0.000 0.571 29 E N 0.910 121.596 120.200 0.810 0.000 1.936 29 E HA 0.236 4.586 4.350 -0.000 0.000 0.267 29 E C 0.137 177.132 176.600 0.657 0.000 1.076 29 E CA -0.366 56.414 56.400 0.633 0.000 0.870 29 E CB 0.751 30.758 29.700 0.511 0.000 1.093 29 E HN 0.359 nan 8.360 nan 0.000 0.411 30 V N 2.563 122.840 119.914 0.605 0.000 2.427 30 V HA -0.067 4.053 4.120 -0.000 0.000 0.248 30 V C 0.913 177.181 176.094 0.290 0.000 1.051 30 V CA 1.852 64.493 62.300 0.568 0.000 1.048 30 V CB -0.389 31.727 31.823 0.487 0.000 0.666 30 V HN 0.829 nan 8.190 nan 0.000 0.456 31 A N -0.329 122.568 122.820 0.129 0.000 2.594 31 A HA 0.804 5.124 4.320 -0.000 0.000 0.291 31 A C -0.803 176.765 177.584 -0.026 0.000 1.105 31 A CA -0.651 51.249 52.037 -0.228 0.000 0.694 31 A CB 1.838 20.361 19.000 -0.794 0.000 1.291 31 A HN 0.360 nan 8.150 nan 0.000 0.410 32 K N -0.149 120.189 120.400 -0.103 0.000 2.571 32 K HA 0.560 4.880 4.320 -0.000 0.000 0.289 32 K C -1.597 174.987 176.600 -0.027 0.000 1.028 32 K CA -0.851 55.371 56.287 -0.108 0.000 0.895 32 K CB 1.011 33.451 32.500 -0.100 0.000 1.534 32 K HN 0.591 nan 8.250 nan 0.000 0.421 33 Y N 0.949 121.071 120.300 -0.297 0.000 2.319 33 Y HA 0.196 4.746 4.550 -0.000 0.000 0.328 33 Y C -1.866 173.850 175.900 -0.308 0.000 1.133 33 Y CA -2.328 55.603 58.100 -0.282 0.000 1.265 33 Y CB 1.039 39.299 38.460 -0.333 0.000 1.218 33 Y HN 0.328 nan 8.280 nan 0.000 0.508 34 P HA -0.082 nan 4.420 nan 0.000 0.265 34 P C -1.337 175.809 177.300 -0.256 0.000 1.187 34 P CA 0.414 63.415 63.100 -0.166 0.000 0.766 34 P CB 0.407 32.000 31.700 -0.179 0.000 0.820 35 N N -1.198 117.383 118.700 -0.199 0.000 2.732 35 N HA 0.323 5.063 4.740 -0.000 0.000 0.259 35 N C 0.007 175.444 175.510 -0.121 0.000 1.402 35 N CA -0.858 52.053 53.050 -0.232 0.000 0.829 35 N CB 0.417 38.757 38.487 -0.245 0.000 1.495 35 N HN -0.064 nan 8.380 nan 0.000 0.511 36 S N -0.607 115.038 115.700 -0.093 0.000 2.436 36 S HA -0.023 4.446 4.470 -0.000 0.000 0.228 36 S C 1.530 176.120 174.600 -0.016 0.000 1.014 36 S CA 0.293 58.452 58.200 -0.070 0.000 0.950 36 S CB -0.201 62.979 63.200 -0.034 0.000 0.784 36 S HN 0.410 nan 8.310 nan 0.000 0.504 37 V N 2.021 121.967 119.914 0.053 0.000 2.515 37 V HA -0.108 4.012 4.120 -0.000 0.000 0.250 37 V C 1.838 178.016 176.094 0.139 0.000 1.058 37 V CA 1.546 63.909 62.300 0.106 0.000 1.064 37 V CB -0.416 31.495 31.823 0.146 0.000 0.675 37 V HN 0.511 nan 8.190 nan 0.000 0.461 38 E N -0.710 119.582 120.200 0.154 0.000 2.463 38 E HA 0.075 4.425 4.350 -0.000 0.000 0.193 38 E C 0.571 177.217 176.600 0.077 0.000 1.041 38 E CA -0.303 56.267 56.400 0.283 0.000 0.879 38 E CB 0.236 30.113 29.700 0.294 0.000 0.997 38 E HN 0.437 nan 8.360 nan 0.000 0.478 39 K N 0.524 120.854 120.400 -0.116 0.000 2.476 39 K HA -0.210 4.110 4.320 -0.000 0.000 0.273 39 K C -0.548 175.767 176.600 -0.475 0.000 1.056 39 K CA 0.883 56.885 56.287 -0.475 0.000 1.150 39 K CB -0.144 32.033 32.500 -0.538 0.000 0.838 39 K HN 0.242 nan 8.250 nan 0.000 0.486 40 Y N -1.454 118.784 120.300 -0.104 0.000 4.897 40 Y HA -0.296 4.254 4.550 -0.000 0.000 0.263 40 Y C 1.003 176.741 175.900 -0.269 0.000 0.945 40 Y CA 0.218 58.235 58.100 -0.137 0.000 1.858 40 Y CB -1.853 36.551 38.460 -0.093 0.000 1.296 40 Y HN 0.757 nan 8.280 nan 0.000 0.490 41 G N 1.401 109.965 108.800 -0.394 0.000 2.491 41 G HA2 0.467 4.427 3.960 -0.000 0.000 0.242 41 G HA3 0.467 4.427 3.960 -0.000 0.000 0.242 41 G C -0.169 174.549 174.900 -0.303 0.000 1.266 41 G CA -0.158 44.425 45.100 -0.862 0.000 0.844 41 G HN 0.239 nan 8.290 nan 0.000 0.571 42 K N -0.054 120.249 120.400 -0.162 0.000 2.378 42 K HA 0.451 4.771 4.320 -0.000 0.000 0.244 42 K C 0.115 176.795 176.600 0.132 0.000 1.039 42 K CA -0.675 55.593 56.287 -0.032 0.000 0.863 42 K CB 1.979 34.447 32.500 -0.054 0.000 1.326 42 K HN 0.603 nan 8.250 nan 0.000 0.460 43 c N 1.660 120.290 118.600 0.050 0.000 3.899 43 c HA -0.123 4.447 4.570 -0.000 0.000 0.297 43 c C 0.644 175.178 174.090 0.740 0.000 1.371 43 c CA 0.389 56.901 56.329 0.305 0.000 2.088 43 c CB -2.148 40.614 42.510 0.421 0.000 1.346 43 c HN 0.841 nan 8.230 nan 0.000 0.658 44 G N 1.130 110.293 108.800 0.604 0.000 2.448 44 G HA2 0.646 4.606 3.960 -0.000 0.000 0.285 44 G HA3 0.646 4.606 3.960 -0.000 0.000 0.285 44 G C -0.744 174.646 174.900 0.817 0.000 1.176 44 G CA 0.066 45.532 45.100 0.610 0.000 0.852 44 G HN 1.751 nan 8.290 nan 0.000 0.530 45 W N -0.249 121.256 121.300 0.341 0.000 3.066 45 W HA 0.760 5.419 4.660 -0.000 0.000 0.330 45 W C -0.799 175.737 176.519 0.028 0.000 1.253 45 W CA -1.146 56.278 57.345 0.131 0.000 1.187 45 W CB 0.980 30.295 29.460 -0.242 0.000 1.434 45 W HN 0.846 nan 8.180 nan 0.000 0.572 46 A N 1.195 124.027 122.820 0.020 0.000 2.430 46 A HA 0.831 5.151 4.320 -0.000 0.000 0.300 46 A C -1.546 175.877 177.584 -0.269 0.000 1.124 46 A CA -0.851 51.028 52.037 -0.263 0.000 0.766 46 A CB 2.127 20.862 19.000 -0.443 0.000 1.328 46 A HN 0.731 nan 8.150 nan 0.000 0.424 47 E N 0.066 119.986 120.200 -0.468 0.000 2.281 47 E HA 0.500 4.850 4.350 -0.000 0.000 0.266 47 E C -2.154 174.151 176.600 -0.492 0.000 0.893 47 E CA -0.284 55.897 56.400 -0.365 0.000 0.798 47 E CB 1.254 30.938 29.700 -0.026 0.000 1.245 47 E HN 0.536 nan 8.360 nan 0.000 0.410 48 Y N 1.606 121.866 120.300 -0.067 0.000 2.331 48 Y HA 0.389 4.939 4.550 -0.000 0.000 0.338 48 Y C 0.002 175.862 175.900 -0.066 0.000 0.976 48 Y CA -0.857 57.152 58.100 -0.153 0.000 1.137 48 Y CB 2.105 40.336 38.460 -0.382 0.000 1.172 48 Y HN 0.236 nan 8.280 nan 0.000 0.478 49 T N 6.307 120.926 114.554 0.109 0.000 2.864 49 T HA 0.338 4.687 4.350 -0.000 0.000 0.310 49 T C -2.751 172.012 174.700 0.104 0.000 1.040 49 T CA -1.758 60.394 62.100 0.087 0.000 0.977 49 T CB 1.062 69.961 68.868 0.051 0.000 0.976 49 T HN 0.199 nan 8.240 nan 0.000 0.459 50 P HA 0.109 nan 4.420 nan 0.000 0.264 50 P C -0.200 177.169 177.300 0.115 0.000 1.183 50 P CA 0.108 63.288 63.100 0.134 0.000 0.763 50 P CB 0.485 32.252 31.700 0.111 0.000 0.807 51 E N 2.527 122.810 120.200 0.137 0.000 3.666 51 E HA 0.384 4.734 4.350 -0.000 0.000 0.230 51 E C 0.609 177.270 176.600 0.102 0.000 1.235 51 E CA -0.329 56.131 56.400 0.100 0.000 1.096 51 E CB 0.441 30.192 29.700 0.085 0.000 1.287 51 E HN 0.698 nan 8.360 nan 0.000 0.406 52 G N 2.420 111.281 108.800 0.102 0.000 2.554 52 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.253 52 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.253 52 G C 0.579 175.561 174.900 0.137 0.000 1.172 52 G CA -0.236 44.917 45.100 0.087 0.000 0.950 52 G HN 0.270 nan 8.290 nan 0.000 0.557 53 K N 1.098 121.549 120.400 0.086 0.000 2.444 53 K HA 0.349 4.668 4.320 -0.000 0.000 0.193 53 K C 0.981 177.661 176.600 0.133 0.000 1.024 53 K CA 0.722 57.035 56.287 0.043 0.000 1.077 53 K CB 0.460 32.916 32.500 -0.073 0.000 0.833 53 K HN 0.340 nan 8.250 nan 0.000 0.517 54 S N 0.082 115.929 115.700 0.245 0.000 2.704 54 S HA 0.523 4.993 4.470 -0.000 0.000 0.305 54 S C -0.580 174.273 174.600 0.420 0.000 1.107 54 S CA -0.712 57.707 58.200 0.366 0.000 0.993 54 S CB 2.448 65.784 63.200 0.226 0.000 1.110 54 S HN -0.140 nan 8.310 nan 0.000 0.534 55 V N 1.622 121.772 119.914 0.394 0.000 2.789 55 V HA 0.454 4.574 4.120 -0.000 0.000 0.311 55 V C -0.488 175.707 176.094 0.168 0.000 1.073 55 V CA -0.819 61.621 62.300 0.233 0.000 0.921 55 V CB 2.063 33.954 31.823 0.114 0.000 1.009 55 V HN 0.775 nan 8.190 nan 0.000 0.426 56 K N 3.940 124.417 120.400 0.129 0.000 2.201 56 K HA 0.617 4.937 4.320 -0.000 0.000 0.278 56 K C -1.256 175.403 176.600 0.097 0.000 1.027 56 K CA -0.325 56.019 56.287 0.096 0.000 0.909 56 K CB 1.542 34.083 32.500 0.068 0.000 1.062 56 K HN 0.462 nan 8.250 nan 0.000 0.465 57 V N 3.046 123.006 119.914 0.077 0.000 2.427 57 V HA 0.272 4.392 4.120 -0.000 0.000 0.286 57 V C -0.498 175.568 176.094 -0.048 0.000 1.034 57 V CA -0.516 61.821 62.300 0.061 0.000 0.893 57 V CB 1.616 33.495 31.823 0.092 0.000 0.982 57 V HN 0.799 nan 8.190 nan 0.000 0.452 58 S N 4.289 119.908 115.700 -0.136 0.000 2.707 58 S HA 0.488 4.958 4.470 -0.000 0.000 0.303 58 S C -0.583 173.802 174.600 -0.359 0.000 1.132 58 S CA -0.720 57.342 58.200 -0.230 0.000 1.046 58 S CB 0.916 64.025 63.200 -0.153 0.000 1.004 58 S HN 0.854 nan 8.310 nan 0.000 0.483 59 N N 2.017 120.442 118.700 -0.457 0.000 2.392 59 N HA 0.571 5.311 4.740 -0.000 0.000 0.283 59 N C -1.537 173.596 175.510 -0.628 0.000 1.003 59 N CA -0.468 52.313 53.050 -0.449 0.000 0.892 59 N CB 1.324 39.615 38.487 -0.327 0.000 1.193 59 N HN 0.471 nan 8.380 nan 0.000 0.487 60 Y N 0.483 120.359 120.300 -0.706 0.000 2.602 60 Y HA 0.491 5.041 4.550 -0.000 0.000 0.342 60 Y C 0.388 175.979 175.900 -0.514 0.000 1.029 60 Y CA -0.816 56.824 58.100 -0.767 0.000 1.080 60 Y CB 1.701 39.192 38.460 -1.615 0.000 1.284 60 Y HN 0.539 nan 8.280 nan 0.000 0.485 61 H N -2.438 116.634 119.070 0.003 0.000 2.948 61 H HA 0.836 5.392 4.556 -0.000 0.000 0.315 61 H C -2.253 173.252 175.328 0.297 0.000 1.360 61 H CA -1.341 54.801 56.048 0.157 0.000 1.125 61 H CB 1.346 31.197 29.762 0.148 0.000 1.844 61 H HN 0.401 nan 8.280 nan 0.000 0.529 62 V N 1.910 122.125 119.914 0.501 0.000 2.531 62 V HA 0.371 4.491 4.120 -0.000 0.000 0.301 62 V C -0.244 175.980 176.094 0.217 0.000 1.034 62 V CA -0.609 61.933 62.300 0.404 0.000 0.865 62 V CB 1.577 33.610 31.823 0.351 0.000 0.995 62 V HN 0.533 nan 8.190 nan 0.000 0.424 63 I N 4.479 125.232 120.570 0.305 0.000 2.448 63 I HA 0.476 4.646 4.170 -0.000 0.000 0.281 63 I C -0.087 176.186 176.117 0.260 0.000 1.027 63 I CA -0.595 60.809 61.300 0.173 0.000 1.111 63 I CB 0.950 39.058 38.000 0.181 0.000 1.236 63 I HN 0.738 nan 8.210 nan 0.000 0.452 64 H N 4.777 123.931 119.070 0.140 0.000 2.591 64 H HA -0.182 4.374 4.556 -0.000 0.000 0.325 64 H C 1.353 176.758 175.328 0.127 0.000 1.096 64 H CA 0.982 57.097 56.048 0.112 0.000 1.108 64 H CB -0.875 28.938 29.762 0.086 0.000 1.590 64 H HN 1.157 nan 8.280 nan 0.000 0.399 65 G N 0.112 109.018 108.800 0.177 0.000 2.189 65 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.267 65 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.267 65 G C 0.354 175.352 174.900 0.164 0.000 0.975 65 G CA 1.011 46.205 45.100 0.157 0.000 0.644 65 G HN 0.704 nan 8.290 nan 0.000 0.537 66 K N 0.553 121.078 120.400 0.209 0.000 2.207 66 K HA 0.588 4.908 4.320 -0.000 0.000 0.255 66 K C -0.627 176.091 176.600 0.196 0.000 0.941 66 K CA -0.725 55.647 56.287 0.142 0.000 0.825 66 K CB 1.293 33.840 32.500 0.080 0.000 1.119 66 K HN 0.168 nan 8.250 nan 0.000 0.430 67 E N 2.756 123.016 120.200 0.099 0.000 2.175 67 E HA 0.231 4.581 4.350 -0.000 0.000 0.278 67 E C -1.604 175.057 176.600 0.102 0.000 0.969 67 E CA -0.641 55.906 56.400 0.245 0.000 0.796 67 E CB 0.740 30.612 29.700 0.287 0.000 1.104 67 E HN 0.403 nan 8.360 nan 0.000 0.395 68 Y N 3.524 124.005 120.300 0.302 0.000 2.462 68 Y HA 0.504 5.054 4.550 -0.000 0.000 0.346 68 Y C -0.440 175.487 175.900 0.046 0.000 0.976 68 Y CA -0.909 57.281 58.100 0.150 0.000 1.044 68 Y CB 1.292 39.839 38.460 0.145 0.000 1.230 68 Y HN 0.439 nan 8.280 nan 0.000 0.455 69 F N 0.942 120.813 119.950 -0.132 0.000 2.713 69 F HA 0.807 5.334 4.527 -0.000 0.000 0.311 69 F C -2.140 173.442 175.800 -0.364 0.000 1.141 69 F CA -1.530 56.184 58.000 -0.477 0.000 0.939 69 F CB 1.381 39.768 39.000 -1.023 0.000 1.325 69 F HN 0.434 nan 8.300 nan 0.000 0.453 70 I N 0.978 121.368 120.570 -0.300 0.000 2.828 70 I HA 0.514 4.684 4.170 -0.000 0.000 0.302 70 I C -1.351 174.699 176.117 -0.111 0.000 1.101 70 I CA -0.562 60.564 61.300 -0.290 0.000 1.031 70 I CB 2.428 40.246 38.000 -0.303 0.000 1.231 70 I HN 0.861 nan 8.210 nan 0.000 0.427 71 E N 3.307 123.458 120.200 -0.082 0.000 2.263 71 E HA 0.769 5.118 4.350 -0.000 0.000 0.264 71 E C -0.604 175.953 176.600 -0.073 0.000 0.923 71 E CA -0.818 55.559 56.400 -0.038 0.000 0.802 71 E CB 2.356 32.080 29.700 0.040 0.000 1.228 71 E HN 0.809 nan 8.360 nan 0.000 0.417 72 G N 0.056 108.834 108.800 -0.037 0.000 2.500 72 G HA2 0.499 4.459 3.960 -0.000 0.000 0.299 72 G HA3 0.499 4.459 3.960 -0.000 0.000 0.299 72 G C -1.271 173.641 174.900 0.020 0.000 1.242 72 G CA -0.401 44.686 45.100 -0.021 0.000 0.859 72 G HN 0.522 nan 8.290 nan 0.000 0.481 73 T N -2.464 112.111 114.554 0.035 0.000 2.909 73 T HA 0.840 5.190 4.350 -0.000 0.000 0.299 73 T C -0.508 174.171 174.700 -0.034 0.000 1.073 73 T CA -0.000 62.150 62.100 0.083 0.000 0.999 73 T CB 1.857 70.837 68.868 0.186 0.000 1.098 73 T HN 1.952 nan 8.240 nan 0.000 0.477 74 A N 2.002 124.801 122.820 -0.035 0.000 2.386 74 A HA 0.932 5.252 4.320 -0.000 0.000 0.311 74 A C -1.376 176.295 177.584 0.145 0.000 1.068 74 A CA -1.096 50.751 52.037 -0.316 0.000 0.743 74 A CB 0.913 19.628 19.000 -0.475 0.000 1.258 74 A HN 1.191 nan 8.150 nan 0.000 0.429 75 Y N -0.739 119.628 120.300 0.112 0.000 2.609 75 Y HA 0.731 5.280 4.550 -0.000 0.000 0.336 75 Y C -3.201 172.611 175.900 -0.147 0.000 1.129 75 Y CA -3.101 55.011 58.100 0.020 0.000 1.040 75 Y CB 0.761 39.222 38.460 0.003 0.000 1.310 75 Y HN 0.411 nan 8.280 nan 0.000 0.460 76 P HA 0.097 nan 4.420 nan 0.000 0.271 76 P C 0.713 177.863 177.300 -0.249 0.000 1.218 76 P CA -0.330 62.550 63.100 -0.367 0.000 0.780 76 P CB 1.623 33.024 31.700 -0.498 0.000 0.901 77 V N 1.171 120.820 119.914 -0.441 0.000 2.427 77 V HA -0.017 4.102 4.120 -0.000 0.000 0.248 77 V C 1.592 177.565 176.094 -0.201 0.000 1.051 77 V CA 2.657 64.616 62.300 -0.568 0.000 1.048 77 V CB -1.106 30.317 31.823 -0.667 0.000 0.666 77 V HN 0.873 nan 8.190 nan 0.000 0.456 78 G N -1.530 107.165 108.800 -0.176 0.000 3.481 78 G HA2 0.153 4.113 3.960 -0.000 0.000 0.180 78 G HA3 0.153 4.113 3.960 -0.000 0.000 0.180 78 G C -1.093 173.734 174.900 -0.122 0.000 1.345 78 G CA 0.084 45.120 45.100 -0.106 0.000 1.104 78 G HN 0.191 nan 8.290 nan 0.000 0.749 79 D N 1.604 121.949 120.400 -0.093 0.000 2.493 79 D HA 0.327 4.966 4.640 -0.000 0.000 0.240 79 D C 1.270 177.520 176.300 -0.083 0.000 1.142 79 D CA 0.383 54.337 54.000 -0.077 0.000 0.872 79 D CB 1.106 41.879 40.800 -0.045 0.000 1.173 79 D HN 0.365 nan 8.370 nan 0.000 0.467 85 I N 2.079 122.674 120.570 0.042 0.000 2.325 85 I HA 0.156 4.326 4.170 -0.000 0.000 0.291 85 I C 1.125 177.195 176.117 -0.078 0.000 1.019 85 I CA 0.016 61.306 61.300 -0.015 0.000 1.302 85 I CB 1.513 39.488 38.000 -0.042 0.000 1.401 85 I HN 0.160 nan 8.210 nan 0.000 0.485 86 G N 7.159 115.877 108.800 -0.136 0.000 3.324 86 G HA2 0.007 3.967 3.960 -0.000 0.000 0.232 86 G HA3 0.007 3.967 3.960 -0.000 0.000 0.232 86 G C 0.188 174.882 174.900 -0.344 0.000 1.213 86 G CA -0.227 44.640 45.100 -0.388 0.000 1.637 86 G HN 0.634 nan 8.290 nan 0.000 0.572 87 K N 0.648 120.893 120.400 -0.260 0.000 2.450 87 K HA 0.597 4.916 4.320 -0.000 0.000 0.257 87 K C -1.064 175.378 176.600 -0.263 0.000 0.953 87 K CA -0.825 55.320 56.287 -0.235 0.000 0.844 87 K CB 2.136 34.520 32.500 -0.193 0.000 1.103 87 K HN 0.040 nan 8.250 nan 0.000 0.429 88 I N 2.961 123.427 120.570 -0.172 0.000 2.433 88 I HA 0.283 4.453 4.170 -0.000 0.000 0.292 88 I C -0.495 175.563 176.117 -0.098 0.000 1.001 88 I CA -1.259 59.963 61.300 -0.130 0.000 1.119 88 I CB 1.145 39.176 38.000 0.051 0.000 1.289 88 I HN 0.515 nan 8.210 nan 0.000 0.438 89 Y N 4.441 124.619 120.300 -0.204 0.000 2.442 89 Y HA 0.146 4.696 4.550 -0.000 0.000 0.330 89 Y C 0.506 176.084 175.900 -0.538 0.000 1.129 89 Y CA -0.098 57.788 58.100 -0.356 0.000 1.365 89 Y CB 0.392 38.458 38.460 -0.657 0.000 1.233 89 Y HN 0.440 nan 8.280 nan 0.000 0.529 90 H N 4.208 123.194 119.070 -0.141 0.000 2.792 90 H HA 0.145 4.701 4.556 -0.000 0.000 0.298 90 H C -0.642 174.588 175.328 -0.163 0.000 1.042 90 H CA -0.734 55.196 56.048 -0.197 0.000 1.300 90 H CB 1.348 30.965 29.762 -0.241 0.000 1.431 90 H HN 0.541 nan 8.280 nan 0.000 0.496 91 K N 5.948 126.279 120.400 -0.114 0.000 2.263 91 K HA 0.347 4.667 4.320 -0.000 0.000 0.282 91 K C -1.046 175.545 176.600 -0.015 0.000 1.089 91 K CA -0.293 55.979 56.287 -0.025 0.000 0.907 91 K CB 0.117 32.668 32.500 0.086 0.000 1.148 91 K HN 0.483 nan 8.250 nan 0.000 0.470 92 L N 2.266 123.473 121.223 -0.027 0.000 2.327 92 L HA 0.459 4.798 4.340 -0.000 0.000 0.258 92 L C -0.418 176.394 176.870 -0.096 0.000 1.024 92 L CA -1.051 53.737 54.840 -0.088 0.000 0.825 92 L CB 2.578 44.587 42.059 -0.082 0.000 1.386 92 L HN 0.466 nan 8.230 nan 0.000 0.417 93 T N 0.052 114.472 114.554 -0.224 0.000 2.797 93 T HA 0.643 4.993 4.350 -0.000 0.000 0.279 93 T C -1.281 173.189 174.700 -0.384 0.000 0.991 93 T CA -0.400 61.590 62.100 -0.184 0.000 0.979 93 T CB 0.692 69.472 68.868 -0.147 0.000 0.943 93 T HN 0.198 nan 8.240 nan 0.000 0.444 94 Y N -0.163 120.125 120.300 -0.020 0.000 2.492 94 Y HA 0.521 5.071 4.550 -0.000 0.000 0.346 94 Y C 1.051 176.955 175.900 0.006 0.000 0.997 94 Y CA -0.686 57.410 58.100 -0.007 0.000 1.025 94 Y CB 2.157 40.623 38.460 0.010 0.000 1.263 94 Y HN 0.876 nan 8.280 nan 0.000 0.454 95 G N 1.108 110.002 108.800 0.158 0.000 2.225 95 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.267 95 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.267 95 G C 1.051 175.987 174.900 0.060 0.000 1.024 95 G CA 0.809 45.968 45.100 0.100 0.000 0.784 95 G HN 1.970 nan 8.290 nan 0.000 0.507 96 G N -3.154 105.668 108.800 0.037 0.000 2.162 96 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.260 96 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.260 96 G C 0.358 175.270 174.900 0.020 0.000 0.976 96 G CA 0.674 45.783 45.100 0.015 0.000 0.655 96 G HN 1.662 nan 8.290 nan 0.000 0.533 97 V N 1.299 121.238 119.914 0.041 0.000 2.384 97 V HA 0.606 4.725 4.120 -0.000 0.000 0.287 97 V C 0.361 176.481 176.094 0.043 0.000 1.020 97 V CA -0.138 62.188 62.300 0.044 0.000 0.850 97 V CB 1.851 33.713 31.823 0.064 0.000 0.987 97 V HN 0.251 nan 8.190 nan 0.000 0.436 98 T N 6.448 121.014 114.554 0.021 0.000 2.744 98 T HA 0.458 4.808 4.350 -0.000 0.000 0.291 98 T C -0.251 174.459 174.700 0.018 0.000 0.957 98 T CA -0.516 61.590 62.100 0.010 0.000 1.002 98 T CB 0.483 69.347 68.868 -0.006 0.000 0.919 98 T HN 0.445 nan 8.240 nan 0.000 0.468 99 K N 2.502 122.917 120.400 0.025 0.000 2.385 99 K HA 0.357 4.677 4.320 -0.000 0.000 0.248 99 K C -0.510 176.083 176.600 -0.011 0.000 0.955 99 K CA -0.800 55.498 56.287 0.017 0.000 0.816 99 K CB 2.704 35.233 32.500 0.050 0.000 1.250 99 K HN 0.566 nan 8.250 nan 0.000 0.434 100 E N 2.211 122.382 120.200 -0.050 0.000 2.089 100 E HA 0.172 4.522 4.350 -0.000 0.000 0.284 100 E C -0.735 175.874 176.600 0.015 0.000 1.023 100 E CA -0.363 55.969 56.400 -0.113 0.000 0.819 100 E CB 0.736 30.195 29.700 -0.401 0.000 1.076 100 E HN 0.267 nan 8.360 nan 0.000 0.396 101 N N 2.558 121.293 118.700 0.059 0.000 2.392 101 N HA 0.186 4.925 4.740 -0.000 0.000 0.283 101 N C -0.633 174.995 175.510 0.196 0.000 1.003 101 N CA -0.446 52.645 53.050 0.068 0.000 0.892 101 N CB 2.128 40.411 38.487 -0.341 0.000 1.193 101 N HN 0.114 nan 8.380 nan 0.000 0.487 102 V N 2.820 122.904 119.914 0.283 0.000 2.470 102 V HA 0.157 4.276 4.120 -0.000 0.000 0.276 102 V C -0.074 176.169 176.094 0.248 0.000 1.040 102 V CA -0.287 62.145 62.300 0.220 0.000 1.008 102 V CB -0.370 31.539 31.823 0.143 0.000 0.990 102 V HN 0.491 nan 8.190 nan 0.000 0.477 103 F N 5.967 125.933 119.950 0.027 0.000 2.426 103 F HA 0.513 5.040 4.527 -0.000 0.000 0.348 103 F C 0.242 176.010 175.800 -0.053 0.000 1.124 103 F CA -0.576 57.418 58.000 -0.009 0.000 1.008 103 F CB 0.904 39.833 39.000 -0.119 0.000 1.139 103 F HN 0.469 nan 8.300 nan 0.000 0.452 104 N N 5.558 123.951 118.700 -0.511 0.000 2.419 104 N HA 0.277 5.016 4.740 -0.000 0.000 0.277 104 N C -1.210 173.924 175.510 -0.627 0.000 1.006 104 N CA -0.433 52.380 53.050 -0.395 0.000 0.923 104 N CB 2.474 40.885 38.487 -0.126 0.000 1.140 104 N HN 0.328 nan 8.380 nan 0.000 0.488 105 V N 4.288 123.887 119.914 -0.525 0.000 2.353 105 V HA 0.124 4.244 4.120 -0.000 0.000 0.264 105 V C 1.652 177.567 176.094 -0.298 0.000 1.049 105 V CA -0.169 61.853 62.300 -0.463 0.000 0.896 105 V CB 0.516 32.039 31.823 -0.500 0.000 1.025 105 V HN 0.617 nan 8.190 nan 0.000 0.475 106 L N 2.952 124.002 121.223 -0.288 0.000 2.209 106 L HA 0.155 4.495 4.340 -0.000 0.000 0.207 106 L C 1.062 177.713 176.870 -0.365 0.000 1.094 106 L CA 1.032 55.706 54.840 -0.276 0.000 0.790 106 L CB 0.208 42.093 42.059 -0.289 0.000 0.932 106 L HN 0.670 nan 8.230 nan 0.000 0.447 107 S N -1.649 113.830 115.700 -0.367 0.000 2.535 107 S HA 0.556 5.026 4.470 -0.000 0.000 0.272 107 S C -0.829 173.676 174.600 -0.157 0.000 1.149 107 S CA -0.406 57.635 58.200 -0.265 0.000 0.888 107 S CB 1.979 64.866 63.200 -0.521 0.000 1.110 107 S HN 0.052 nan 8.310 nan 0.000 0.463 108 T N 1.347 115.763 114.554 -0.229 0.000 2.827 108 T HA 0.394 4.744 4.350 -0.000 0.000 0.328 108 T C -1.087 173.356 174.700 -0.428 0.000 1.598 108 T CA -0.217 61.518 62.100 -0.608 0.000 1.043 108 T CB 1.301 70.032 68.868 -0.228 0.000 1.447 108 T HN 0.731 nan 8.240 nan 0.000 0.491 109 D N 1.502 121.575 120.400 -0.544 0.000 2.379 109 D HA 0.157 4.797 4.640 -0.000 0.000 0.208 109 D C 0.696 176.963 176.300 -0.054 0.000 1.065 109 D CA -0.006 53.926 54.000 -0.113 0.000 0.848 109 D CB -0.089 40.763 40.800 0.087 0.000 0.949 109 D HN 0.557 nan 8.370 nan 0.000 0.509 110 N N 0.059 118.710 118.700 -0.083 0.000 2.800 110 N HA -0.182 4.558 4.740 -0.000 0.000 0.250 110 N C 0.467 176.009 175.510 0.052 0.000 1.078 110 N CA 1.279 54.308 53.050 -0.035 0.000 0.804 110 N CB -0.777 37.657 38.487 -0.089 0.000 1.135 110 N HN 0.489 nan 8.380 nan 0.000 0.565 111 K N -0.689 119.762 120.400 0.086 0.000 2.509 111 K HA 0.231 4.550 4.320 -0.000 0.000 0.205 111 K C 1.169 177.844 176.600 0.126 0.000 1.336 111 K CA 0.471 56.814 56.287 0.094 0.000 0.912 111 K CB 0.129 32.676 32.500 0.078 0.000 1.568 111 K HN 0.037 nan 8.250 nan 0.000 0.475 112 N N -0.655 118.166 118.700 0.203 0.000 2.510 112 N HA 0.062 4.802 4.740 -0.000 0.000 0.186 112 N C -0.387 175.427 175.510 0.507 0.000 1.051 112 N CA 0.154 53.363 53.050 0.265 0.000 0.877 112 N CB 0.529 39.187 38.487 0.286 0.000 1.183 112 N HN 0.123 nan 8.380 nan 0.000 0.443 113 Y N -0.695 119.868 120.300 0.438 0.000 2.615 113 Y HA 0.748 5.298 4.550 -0.000 0.000 0.341 113 Y C -1.725 174.374 175.900 0.331 0.000 1.089 113 Y CA -1.440 56.933 58.100 0.456 0.000 1.049 113 Y CB 1.274 39.910 38.460 0.294 0.000 1.296 113 Y HN -0.275 nan 8.280 nan 0.000 0.470 114 I N 3.021 123.774 120.570 0.304 0.000 2.610 114 I HA 0.372 4.541 4.170 -0.000 0.000 0.289 114 I C -1.359 174.931 176.117 0.289 0.000 1.163 114 I CA -0.644 60.712 61.300 0.093 0.000 1.044 114 I CB 2.355 40.310 38.000 -0.075 0.000 1.251 114 I HN 0.584 nan 8.210 nan 0.000 0.424 115 I N 5.139 125.834 120.570 0.208 0.000 2.328 115 I HA 0.555 4.725 4.170 -0.000 0.000 0.287 115 I C 0.477 176.600 176.117 0.011 0.000 1.012 115 I CA -0.138 61.253 61.300 0.152 0.000 1.195 115 I CB 1.505 39.545 38.000 0.067 0.000 1.350 115 I HN 0.645 nan 8.210 nan 0.000 0.464 116 G N 4.874 113.742 108.800 0.114 0.000 2.537 116 G HA2 0.598 4.558 3.960 -0.000 0.000 0.308 116 G HA3 0.598 4.558 3.960 -0.000 0.000 0.308 116 G C -2.149 172.764 174.900 0.021 0.000 1.237 116 G CA -0.441 44.527 45.100 -0.220 0.000 0.968 116 G HN 0.419 nan 8.290 nan 0.000 0.481 117 Y N 0.632 120.719 120.300 -0.355 0.000 2.433 117 Y HA 0.629 5.179 4.550 -0.000 0.000 0.337 117 Y C -1.981 173.964 175.900 0.075 0.000 1.026 117 Y CA -1.498 56.566 58.100 -0.059 0.000 1.037 117 Y CB 2.111 40.506 38.460 -0.108 0.000 1.245 117 Y HN 0.683 nan 8.280 nan 0.000 0.443 118 Y N 6.061 126.124 120.300 -0.395 0.000 2.409 118 Y HA 0.650 5.200 4.550 -0.000 0.000 0.343 118 Y C -1.555 173.974 175.900 -0.617 0.000 0.973 118 Y CA -1.724 56.151 58.100 -0.375 0.000 1.064 118 Y CB 1.449 39.887 38.460 -0.036 0.000 1.207 118 Y HN 0.955 nan 8.280 nan 0.000 0.452 119 c N 7.934 125.933 118.600 -1.003 0.000 2.340 119 c HA 0.564 5.134 4.570 -0.000 0.000 0.323 119 c C -0.964 172.721 174.090 -0.675 0.000 1.260 119 c CA -0.845 55.073 56.329 -0.685 0.000 1.464 119 c CB -0.275 42.063 42.510 -0.288 0.000 2.156 119 c HN 0.967 nan 8.230 nan 0.000 0.476 120 K N 5.187 125.349 120.400 -0.397 0.000 2.292 120 K HA 0.316 4.635 4.320 -0.000 0.000 0.270 120 K C -1.375 175.318 176.600 0.156 0.000 1.062 120 K CA -0.369 55.837 56.287 -0.136 0.000 0.916 120 K CB 0.513 33.063 32.500 0.083 0.000 1.166 120 K HN 0.793 nan 8.250 nan 0.000 0.458 121 Y N 3.280 123.614 120.300 0.057 0.000 2.313 121 Y HA 0.169 4.719 4.550 -0.000 0.000 0.332 121 Y C -0.386 175.573 175.900 0.098 0.000 1.071 121 Y CA -0.601 57.566 58.100 0.112 0.000 1.169 121 Y CB 1.072 39.578 38.460 0.077 0.000 1.192 121 Y HN 0.552 nan 8.280 nan 0.000 0.487 122 D N 5.237 125.302 120.400 -0.558 0.000 2.396 122 D HA 0.089 4.729 4.640 -0.000 0.000 0.225 122 D C 0.329 176.121 176.300 -0.846 0.000 1.121 122 D CA -0.094 53.610 54.000 -0.493 0.000 0.853 122 D CB 0.962 41.598 40.800 -0.273 0.000 1.043 122 D HN 0.826 nan 8.370 nan 0.000 0.500 123 E N 2.140 122.060 120.200 -0.466 0.000 2.110 123 E HA -0.166 4.183 4.350 -0.000 0.000 0.193 123 E C 0.939 177.476 176.600 -0.104 0.000 0.988 123 E CA 0.936 57.240 56.400 -0.160 0.000 0.804 123 E CB 0.236 29.988 29.700 0.087 0.000 0.745 123 E HN 0.412 nan 8.360 nan 0.000 0.458 124 D N 1.154 121.488 120.400 -0.110 0.000 2.084 124 D HA -0.097 4.543 4.640 -0.000 0.000 0.196 124 D C 1.613 177.865 176.300 -0.081 0.000 0.985 124 D CA 1.013 54.973 54.000 -0.066 0.000 0.826 124 D CB -0.066 40.700 40.800 -0.057 0.000 0.978 124 D HN 0.065 nan 8.370 nan 0.000 0.456 125 K N 0.669 120.990 120.400 -0.132 0.000 2.426 125 K HA 0.029 4.349 4.320 -0.000 0.000 0.193 125 K C 0.634 177.171 176.600 -0.106 0.000 1.028 125 K CA -0.120 56.097 56.287 -0.116 0.000 1.047 125 K CB 0.477 32.895 32.500 -0.137 0.000 0.821 125 K HN 0.052 nan 8.250 nan 0.000 0.513 126 K N 0.781 121.090 120.400 -0.151 0.000 3.077 126 K HA -0.155 4.165 4.320 -0.000 0.000 0.264 126 K C 0.012 176.634 176.600 0.037 0.000 1.008 126 K CA 0.889 57.165 56.287 -0.019 0.000 0.740 126 K CB -1.443 31.110 32.500 0.088 0.000 1.273 126 K HN 0.493 nan 8.250 nan 0.000 0.477 127 G N -0.201 108.532 108.800 -0.112 0.000 2.798 127 G HA2 0.699 4.659 3.960 -0.000 0.000 0.286 127 G HA3 0.699 4.659 3.960 -0.000 0.000 0.286 127 G C -1.080 173.881 174.900 0.101 0.000 1.389 127 G CA -0.634 44.481 45.100 0.026 0.000 0.894 127 G HN 0.380 nan 8.290 nan 0.000 0.488 128 H N -1.548 117.613 119.070 0.152 0.000 3.012 128 H HA 0.578 5.134 4.556 -0.000 0.000 0.367 128 H C -1.604 173.841 175.328 0.195 0.000 1.211 128 H CA -0.753 55.408 56.048 0.189 0.000 1.139 128 H CB 1.956 31.890 29.762 0.286 0.000 1.838 128 H HN 0.556 nan 8.280 nan 0.000 0.550 129 Q N 1.615 121.553 119.800 0.230 0.000 2.293 129 Q HA 0.256 4.596 4.340 -0.000 0.000 0.261 129 Q C -1.324 174.766 176.000 0.151 0.000 0.960 129 Q CA -0.821 55.032 55.803 0.084 0.000 0.882 129 Q CB 1.358 30.113 28.738 0.028 0.000 1.275 129 Q HN 0.531 nan 8.270 nan 0.000 0.445 130 D N 3.305 123.770 120.400 0.107 0.000 2.198 130 D HA 0.315 4.955 4.640 -0.000 0.000 0.245 130 D C -1.259 175.078 176.300 0.062 0.000 1.079 130 D CA 0.145 54.311 54.000 0.276 0.000 0.854 130 D CB 0.599 41.763 40.800 0.608 0.000 1.148 130 D HN 0.336 nan 8.370 nan 0.000 0.456 131 F N 1.266 121.094 119.950 -0.203 0.000 2.477 131 F HA 0.432 4.958 4.527 -0.000 0.000 0.335 131 F C -0.060 175.384 175.800 -0.594 0.000 1.130 131 F CA -0.855 56.890 58.000 -0.426 0.000 0.948 131 F CB 1.616 40.403 39.000 -0.355 0.000 1.154 131 F HN -0.069 nan 8.300 nan 0.000 0.439 132 V N 2.939 122.429 119.914 -0.707 0.000 2.638 132 V HA 0.439 4.559 4.120 -0.000 0.000 0.306 132 V C -1.141 174.634 176.094 -0.532 0.000 1.052 132 V CA -1.041 60.944 62.300 -0.526 0.000 0.885 132 V CB 2.328 33.655 31.823 -0.826 0.000 0.999 132 V HN 0.665 nan 8.190 nan 0.000 0.424 133 W N 2.675 124.034 121.300 0.099 0.000 2.785 133 W HA 0.672 5.332 4.660 -0.000 0.000 0.333 133 W C -1.122 175.490 176.519 0.155 0.000 1.062 133 W CA -0.721 56.714 57.345 0.150 0.000 1.233 133 W CB 2.332 31.928 29.460 0.227 0.000 1.413 133 W HN 0.276 nan 8.180 nan 0.000 0.489 134 V N 5.228 125.362 119.914 0.366 0.000 2.293 134 V HA 0.320 4.440 4.120 -0.000 0.000 0.275 134 V C 0.074 176.416 176.094 0.414 0.000 1.021 134 V CA -0.565 61.939 62.300 0.339 0.000 0.815 134 V CB 0.832 32.798 31.823 0.239 0.000 1.025 134 V HN 0.307 nan 8.190 nan 0.000 0.448 135 L N 3.643 125.125 121.223 0.432 0.000 2.325 135 L HA 0.766 5.106 4.340 -0.000 0.000 0.279 135 L C 0.270 177.535 176.870 0.660 0.000 1.054 135 L CA 0.094 55.227 54.840 0.489 0.000 0.804 135 L CB 1.849 44.071 42.059 0.272 0.000 1.200 135 L HN 0.687 nan 8.230 nan 0.000 0.436 136 S N 1.040 117.197 115.700 0.762 0.000 2.550 136 S HA 0.408 4.878 4.470 -0.000 0.000 0.270 136 S C 0.384 175.267 174.600 0.470 0.000 1.145 136 S CA -0.772 57.833 58.200 0.675 0.000 0.852 136 S CB 1.735 65.225 63.200 0.484 0.000 1.119 136 S HN 0.580 nan 8.310 nan 0.000 0.465 137 R N 1.238 121.828 120.500 0.150 0.000 2.235 137 R HA 0.139 4.479 4.340 -0.000 0.000 0.213 137 R C 0.636 177.036 176.300 0.167 0.000 1.059 137 R CA 0.453 56.484 56.100 -0.115 0.000 0.997 137 R CB -0.663 29.491 30.300 -0.244 0.000 0.884 137 R HN 0.504 nan 8.270 nan 0.000 0.462 138 S N -0.247 115.587 115.700 0.223 0.000 2.500 138 S HA 0.301 4.771 4.470 -0.000 0.000 0.301 138 S C 0.527 175.115 174.600 -0.019 0.000 1.092 138 S CA -0.714 57.542 58.200 0.094 0.000 1.030 138 S CB 1.801 65.032 63.200 0.051 0.000 1.031 138 S HN -0.015 nan 8.310 nan 0.000 0.483 139 K N 1.847 121.981 120.400 -0.442 0.000 2.283 139 K HA 0.097 4.417 4.320 -0.000 0.000 0.202 139 K C -0.046 176.412 176.600 -0.237 0.000 1.048 139 K CA 0.797 56.599 56.287 -0.809 0.000 0.948 139 K CB 0.084 31.745 32.500 -1.398 0.000 0.742 139 K HN 0.404 nan 8.250 nan 0.000 0.458 140 V N 2.125 121.974 119.914 -0.108 0.000 2.495 140 V HA 0.237 4.357 4.120 -0.000 0.000 0.298 140 V C -0.173 175.956 176.094 0.059 0.000 1.031 140 V CA -0.895 61.418 62.300 0.022 0.000 0.871 140 V CB 1.723 33.541 31.823 -0.008 0.000 0.988 140 V HN 0.091 nan 8.190 nan 0.000 0.432 141 L N 3.596 124.882 121.223 0.104 0.000 2.439 141 L HA 0.572 4.912 4.340 -0.000 0.000 0.269 141 L C 0.455 177.359 176.870 0.056 0.000 1.179 141 L CA 0.654 55.552 54.840 0.097 0.000 0.828 141 L CB 1.256 43.376 42.059 0.103 0.000 1.106 141 L HN 0.769 nan 8.230 nan 0.000 0.467 142 T N 0.740 115.325 114.554 0.053 0.000 2.802 142 T HA 0.586 4.936 4.350 -0.000 0.000 0.311 142 T C 0.058 174.783 174.700 0.041 0.000 1.405 142 T CA 0.404 62.525 62.100 0.036 0.000 1.016 142 T CB 1.399 70.283 68.868 0.027 0.000 1.352 142 T HN 1.031 nan 8.240 nan 0.000 0.498 143 G N 2.191 111.010 108.800 0.032 0.000 2.596 143 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.295 143 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.295 143 G C 0.744 175.670 174.900 0.045 0.000 1.240 143 G CA 1.065 46.186 45.100 0.036 0.000 0.985 143 G HN 0.858 nan 8.290 nan 0.000 0.555 144 E N 0.256 120.491 120.200 0.058 0.000 2.118 144 E HA -0.112 4.238 4.350 -0.000 0.000 0.195 144 E C 3.028 179.681 176.600 0.088 0.000 0.992 144 E CA 1.518 57.963 56.400 0.074 0.000 0.804 144 E CB -0.312 29.441 29.700 0.088 0.000 0.741 144 E HN 0.710 nan 8.360 nan 0.000 0.458 145 A N 1.615 124.500 122.820 0.107 0.000 1.902 145 A HA -0.223 4.096 4.320 -0.000 0.000 0.217 145 A C 2.060 179.607 177.584 -0.062 0.000 1.181 145 A CA 1.546 53.650 52.037 0.112 0.000 0.623 145 A CB -0.348 18.774 19.000 0.204 0.000 0.818 145 A HN 0.059 nan 8.150 nan 0.000 0.443 146 K N -0.942 119.454 120.400 -0.007 0.000 2.026 146 K HA -0.138 4.182 4.320 -0.000 0.000 0.208 146 K C 2.011 178.593 176.600 -0.031 0.000 1.048 146 K CA 1.847 58.121 56.287 -0.021 0.000 0.929 146 K CB -0.333 32.174 32.500 0.011 0.000 0.713 146 K HN 0.434 nan 8.250 nan 0.000 0.439 147 T N 0.637 115.190 114.554 -0.002 0.000 2.788 147 T HA -0.103 4.247 4.350 -0.000 0.000 0.268 147 T C 1.748 176.457 174.700 0.014 0.000 1.044 147 T CA 1.234 63.341 62.100 0.013 0.000 1.139 147 T CB -0.183 68.703 68.868 0.031 0.000 0.867 147 T HN 0.403 nan 8.240 nan 0.000 0.454 148 A N 0.681 123.502 122.820 0.001 0.000 1.930 148 A HA 0.009 4.328 4.320 -0.000 0.000 0.217 148 A C 2.532 180.082 177.584 -0.056 0.000 1.175 148 A CA 1.030 53.085 52.037 0.030 0.000 0.627 148 A CB -0.768 18.323 19.000 0.151 0.000 0.815 148 A HN 0.363 nan 8.150 nan 0.000 0.443 149 V N 0.108 119.879 119.914 -0.239 0.000 2.379 149 V HA -0.234 3.886 4.120 -0.000 0.000 0.245 149 V C 2.370 178.481 176.094 0.029 0.000 1.044 149 V CA 2.157 64.345 62.300 -0.187 0.000 1.036 149 V CB -0.789 30.897 31.823 -0.228 0.000 0.664 149 V HN 0.634 nan 8.190 nan 0.000 0.453 150 E N 0.308 120.516 120.200 0.015 0.000 2.085 150 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 150 E C 2.000 178.624 176.600 0.040 0.000 0.994 150 E CA 1.691 58.112 56.400 0.035 0.000 0.801 150 E CB -0.263 29.449 29.700 0.020 0.000 0.743 150 E HN 0.706 nan 8.360 nan 0.000 0.453 151 N N -0.351 118.381 118.700 0.054 0.000 2.171 151 N HA -0.148 4.592 4.740 -0.000 0.000 0.184 151 N C 1.795 177.336 175.510 0.051 0.000 1.021 151 N CA 0.527 53.608 53.050 0.052 0.000 0.854 151 N CB -0.115 38.416 38.487 0.072 0.000 0.994 151 N HN 0.148 nan 8.380 nan 0.000 0.426 152 Y N 1.469 121.790 120.300 0.034 0.000 2.181 152 Y HA -0.149 4.401 4.550 -0.000 0.000 0.288 152 Y C 1.922 177.842 175.900 0.034 0.000 1.146 152 Y CA 1.077 59.205 58.100 0.047 0.000 1.164 152 Y CB -0.082 38.427 38.460 0.080 0.000 0.982 152 Y HN -0.022 nan 8.280 nan 0.000 0.515 153 L N 0.213 121.387 121.223 -0.081 0.000 2.275 153 L HA -0.206 4.133 4.340 -0.000 0.000 0.215 153 L C 2.132 178.916 176.870 -0.143 0.000 1.119 153 L CA 1.019 55.790 54.840 -0.116 0.000 0.790 153 L CB -1.022 41.070 42.059 0.055 0.000 0.919 153 L HN 0.377 nan 8.230 nan 0.000 0.443 154 I N -0.759 119.746 120.570 -0.107 0.000 2.252 154 I HA -0.138 4.032 4.170 -0.000 0.000 0.245 154 I C 2.166 178.209 176.117 -0.123 0.000 1.102 154 I CA 1.590 62.842 61.300 -0.081 0.000 1.385 154 I CB -1.597 36.377 38.000 -0.045 0.000 1.064 154 I HN 0.315 nan 8.210 nan 0.000 0.414 155 G N -0.585 108.101 108.800 -0.190 0.000 3.126 155 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.224 155 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.224 155 G C 0.727 175.475 174.900 -0.255 0.000 1.142 155 G CA 0.036 45.030 45.100 -0.176 0.000 0.759 155 G HN 0.302 nan 8.290 nan 0.000 0.550 156 S N 2.010 117.454 115.700 -0.426 0.000 2.546 156 S HA 0.195 4.665 4.470 -0.000 0.000 0.290 156 S C -0.162 174.311 174.600 -0.212 0.000 1.262 156 S CA -0.849 57.067 58.200 -0.474 0.000 1.083 156 S CB 1.238 64.069 63.200 -0.615 0.000 0.859 156 S HN 0.151 nan 8.310 nan 0.000 0.495 157 P HA -0.033 nan 4.420 nan 0.000 0.221 157 P C 1.113 178.345 177.300 -0.114 0.000 1.150 157 P CA 0.725 63.760 63.100 -0.108 0.000 0.800 157 P CB 0.068 31.715 31.700 -0.088 0.000 0.787 158 V N -1.056 118.781 119.914 -0.129 0.000 2.627 158 V HA 0.031 4.151 4.120 -0.000 0.000 0.239 158 V C 1.684 177.734 176.094 -0.072 0.000 1.077 158 V CA 0.513 62.709 62.300 -0.174 0.000 1.103 158 V CB -0.538 31.062 31.823 -0.371 0.000 0.802 158 V HN -0.167 nan 8.190 nan 0.000 0.482 162 S N 3.165 118.946 115.700 0.134 0.000 2.400 162 S HA -0.264 4.206 4.470 -0.000 0.000 0.232 162 S C 1.551 176.246 174.600 0.158 0.000 1.025 162 S CA 1.564 59.857 58.200 0.155 0.000 0.993 162 S CB 0.006 63.274 63.200 0.114 0.000 0.808 162 S HN 0.459 nan 8.310 nan 0.000 0.478 163 Q N 0.716 120.576 119.800 0.100 0.000 2.297 163 Q HA 0.206 4.546 4.340 -0.000 0.000 0.204 163 Q C 1.907 177.933 176.000 0.045 0.000 0.962 163 Q CA 1.033 56.878 55.803 0.069 0.000 0.879 163 Q CB -0.051 28.705 28.738 0.029 0.000 0.947 163 Q HN 0.612 nan 8.270 nan 0.000 0.462 164 K N -0.505 119.908 120.400 0.021 0.000 2.444 164 K HA 0.117 4.437 4.320 -0.000 0.000 0.193 164 K C -0.272 176.326 176.600 -0.003 0.000 1.024 164 K CA -0.051 56.170 56.287 -0.109 0.000 1.077 164 K CB 0.285 32.538 32.500 -0.411 0.000 0.833 164 K HN 0.167 nan 8.250 nan 0.000 0.517 165 L N 1.625 122.936 121.223 0.146 0.000 2.426 165 L HA 0.103 4.443 4.340 -0.000 0.000 0.271 165 L C -0.143 176.749 176.870 0.038 0.000 1.169 165 L CA -0.412 54.485 54.840 0.095 0.000 0.836 165 L CB 1.006 43.070 42.059 0.008 0.000 1.112 165 L HN -0.230 nan 8.230 nan 0.000 0.465 166 V N 3.395 123.275 119.914 -0.056 0.000 2.448 166 V HA 0.301 4.421 4.120 -0.000 0.000 0.295 166 V C -0.724 175.312 176.094 -0.097 0.000 1.025 166 V CA -0.606 61.694 62.300 0.000 0.000 0.859 166 V CB 1.343 33.163 31.823 -0.005 0.000 0.988 166 V HN 0.379 nan 8.190 nan 0.000 0.431 167 Y N 2.201 122.534 120.300 0.055 0.000 2.326 167 Y HA 0.377 4.927 4.550 -0.000 0.000 0.337 167 Y C 1.152 177.052 175.900 -0.001 0.000 1.023 167 Y CA -0.049 58.090 58.100 0.066 0.000 1.143 167 Y CB 1.539 40.045 38.460 0.077 0.000 1.183 167 Y HN 0.619 nan 8.280 nan 0.000 0.485 168 S N 1.895 117.617 115.700 0.036 0.000 2.579 168 S HA -0.010 4.460 4.470 -0.000 0.000 0.275 168 S C -0.484 173.867 174.600 -0.414 0.000 1.345 168 S CA -0.516 57.556 58.200 -0.214 0.000 1.031 168 S CB 0.358 63.339 63.200 -0.364 0.000 0.892 168 S HN 0.561 nan 8.310 nan 0.000 0.529 169 D N 0.217 120.365 120.400 -0.420 0.000 2.317 169 D HA 0.326 4.966 4.640 -0.000 0.000 0.234 169 D C -0.819 175.227 176.300 -0.422 0.000 1.112 169 D CA -0.467 53.352 54.000 -0.302 0.000 0.840 169 D CB 0.258 40.983 40.800 -0.126 0.000 1.078 169 D HN 0.324 nan 8.370 nan 0.000 0.486 170 F N 1.706 121.667 119.950 0.017 0.000 2.708 170 F HA 0.320 4.847 4.527 -0.000 0.000 0.300 170 F C 1.643 177.406 175.800 -0.063 0.000 1.118 170 F CA -0.528 57.440 58.000 -0.052 0.000 1.307 170 F CB -0.504 38.400 39.000 -0.161 0.000 0.986 170 F HN 0.290 nan 8.300 nan 0.000 0.522 171 S N 1.005 116.758 115.700 0.089 0.000 2.563 171 S HA 0.016 4.486 4.470 -0.000 0.000 0.284 171 S C 1.641 176.273 174.600 0.053 0.000 1.331 171 S CA 0.030 58.260 58.200 0.051 0.000 1.047 171 S CB 0.139 63.355 63.200 0.027 0.000 0.859 171 S HN 0.603 nan 8.310 nan 0.000 0.514 172 E N 1.059 121.279 120.200 0.033 0.000 2.265 172 E HA -0.026 4.323 4.350 -0.000 0.000 0.196 172 E C 1.707 178.332 176.600 0.042 0.000 0.996 172 E CA 1.137 57.556 56.400 0.032 0.000 0.832 172 E CB -0.298 29.410 29.700 0.015 0.000 0.756 172 E HN 0.651 nan 8.360 nan 0.000 0.491 173 A N 1.573 124.414 122.820 0.035 0.000 1.970 173 A HA 0.228 4.548 4.320 -0.000 0.000 0.216 173 A C 2.413 180.015 177.584 0.031 0.000 1.170 173 A CA 1.081 53.138 52.037 0.033 0.000 0.645 173 A CB -0.348 18.666 19.000 0.025 0.000 0.816 173 A HN 0.362 nan 8.150 nan 0.000 0.447 174 A N -1.403 121.435 122.820 0.031 0.000 1.968 174 A HA -0.056 4.264 4.320 -0.000 0.000 0.217 174 A C 2.006 179.645 177.584 0.091 0.000 1.169 174 A CA 1.539 53.591 52.037 0.026 0.000 0.638 174 A CB -0.812 18.192 19.000 0.007 0.000 0.812 174 A HN 0.556 nan 8.150 nan 0.000 0.446 175 c N -0.487 118.183 118.600 0.117 0.000 2.673 175 c HA 0.207 4.777 4.570 -0.000 0.000 0.264 175 c C 1.224 175.404 174.090 0.150 0.000 1.304 175 c CA -0.521 55.915 56.329 0.178 0.000 1.727 175 c CB -1.111 41.499 42.510 0.168 0.000 1.932 175 c HN 0.509 nan 8.230 nan 0.000 0.563 176 K N 2.196 122.659 120.400 0.105 0.000 2.436 176 K HA 0.183 4.502 4.320 -0.000 0.000 0.282 176 K C -0.901 175.766 176.600 0.112 0.000 1.044 176 K CA 0.393 56.733 56.287 0.089 0.000 1.028 176 K CB 0.394 32.935 32.500 0.068 0.000 0.919 176 K HN 0.099 nan 8.250 nan 0.000 0.474 177 V N 5.744 125.723 119.914 0.107 0.000 2.350 177 V HA 0.131 4.251 4.120 -0.000 0.000 0.276 177 V C 0.105 176.250 176.094 0.085 0.000 1.028 177 V CA -1.038 61.332 62.300 0.117 0.000 0.860 177 V CB 1.132 33.033 31.823 0.130 0.000 0.990 177 V HN 0.808 nan 8.190 nan 0.000 0.453 178 N N 0.000 118.751 118.700 0.086 0.000 1.763 178 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 178 N CA 0.000 53.090 53.050 0.067 0.000 0.885 178 N CB 0.000 38.530 38.487 0.071 0.000 1.341 178 N HN 0.000 nan 8.380 nan 0.000 0.667